ACCESSION: MSBNK-BAFG-CSL23111016689
RECORD_TITLE: Flufenacet; LC-ESI-QTOF; MS2; 120 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Flufenacet
CH$COMPOUND_CLASS: Herbicide
CH$FORMULA: C₁₄H₁₃F₄N₃O₂S
CH$EXACT_MASS: 363.0665
CH$SMILES: CC(C)N(C1=CC=C(C=C1)F)C(=O)COC2=NN=C(S2)C(F)(F)F
CH$IUPAC: InChI=1S/C14H13F4N3O2S/c1-8(2)21(10-5-3-9(15)4-6-10)11(22)7-23-13-20-19-12(24-13)14(16,17)18/h3-6,8H,7H2,1-2H3
CH$LINK: CAS 142459-58-3
CH$LINK: INCHIKEY IANUJLZYFUDJIH-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.345 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 364.0738
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-004i-9100000000-e0918cb30fab9e9f75d9
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  39.023 9.6 49
  41.0385 5.5 28
  49.007 5.6 29
  50.0151 33.5 174
  51.0231 102.2 531
  57.0135 62.9 327
  59.0291 5.9 30
  61.0067 3.1 16
  62.0152 5.6 29
  63.0227 15.8 82
  69.0137 6.9 35
  70.0209 11.5 59
  71.0287 2.7 14
  73.0069 5.5 28
  74.0153 89.1 463
  75.0232 192.1 999
  76.018 6.7 34
  77.039 166.5 865
  78.0345 8.8 45
  81.0133 11.6 60
  83.0294 86.4 449
  84.0375 4.4 22
  85.0322 3 15
  89.0384 5.8 30
  95.0295 111.8 581
  96.037 54.4 282
  97.0448 25 130
  102.034 2.2 11
  104.0494 7.4 38
  105.0448 3.2 16
  107.0292 30.1 156
  108.0371 4.9 25
  109.0447 31.5 163
  111.0481 2 10
  122.04 14.4 74
  123.0354 25.4 132
  124.0554 8.7 45
  135.0471 3.9 20
  136.0552 4.7 24
//